[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-docos-13-enoate

C60H110O6 — CID 165275849

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-docos-13-enoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-docos-13-enoate (PubChem CID 165275849) has the molecular formula C60H110O6 and a molecular weight of 927.53 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-docos-13-enoate
• PubChem CID: 165275849
• Molecular Formula: C60H110O6
• Molecular Weight: 927.53 g/mol
• Exact Mass: 926.83
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-docos-13-enoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H110O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-28-26-23-20-17-14-11-8-5-2/h12,15,21,24-25,27,57H,4-11,13-14,16-20,22-23,26,28-56H2,1-3H3/b15-12-,24-21-,27-25-
• InChIKey: POQLSXDEDILNNS-HLUCXEDHSA-N
• XLogP: 19.27
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.53
LogP ≤ 5	19.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-docos-13-enoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-docos-13-enoate (CID 165275849) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-docos-13-enoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-docos-13-enoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-docos-13-enoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-docos-13-enoate?

The InChIKey is POQLSXDEDILNNS-HLUCXEDHSA-N. The full InChI is InChI=1S/C60H110O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-28-26-23-20-17-14-11-8-5-2/h12,15,21,24-25,27,57H,4-11,13-14,16-20,22-23,26,28-56H2,1-3H3/b15-12-,24-21-,27-25-.

What are the key properties of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-docos-13-enoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-docos-13-enoate has a molecular weight of 927.53 g/mol, XLogP of 19.27, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-docos-13-enoate is sourced from PubChem (CID 165275849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).